Chemical Components in the PDB

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52E : Summary

Code

52E

One-letter code

X

Molecule name

4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[(2-chloro-3-fluorobenzyl)carbamoyl](methyl)amino}-3,4-dideoxy-5-O-(isoquinolin-3-ylcarbamoyl)-D-erythro-pentitol
OpenEye OEToolkits 1.9.2 [(2S,4R)-2-[(2-chloranyl-3-fluoranyl-phenyl)methylcarbamoyl-methyl-amino]-4,5-bis(oxidanyl)pentyl] N-isoquinolin-3-ylcarbamate

Formula

C24 H26 Cl F N4 O5

Formal charge

0

Molecular weight

504.938 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(N(C(CC(CO)O)COC(Nc1ncc2c(c1)cccc2)=O)C)=O)Cc3c(c(ccc3)F)Cl
SMILES CACTVS 3.385 CN([CH](COC(=O)Nc1cc2ccccc2cn1)C[CH](O)CO)C(=O)NCc3cccc(F)c3Cl
SMILES OpenEye OEToolkits 1.9.2 CN(C(CC(CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F
Canonical SMILES CACTVS 3.385 CN([C@H](COC(=O)Nc1cc2ccccc2cn1)C[C@@H](O)CO)C(=O)NCc3cccc(F)c3Cl
Canonical SMILES OpenEye OEToolkits 1.9.2 CN([C@@H](C[C@H](CO)O)COC(=O)Nc1cc2ccccc2cn1)C(=O)NCc3cccc(c3Cl)F

IUPAC InChI

InChI=1S/C24H26ClFN4O5/c1-30(23(33)28-12-17-7-4-8-20(26)22(17)25)18(10-19(32)13-31)14-35-24(34)29-21-9-15-5-2-3-6-16(15)11-27-21/h2-9,11,18-19,31-32H,10,12-14H2,1H3,(H,28,33)(H,27,29,34)/t18-,19+/m0/s1

IUPAC InChI key

HLEXQOJKMXKUKE-RBUKOAKNSA-N
52E

wwPDB Information

Atom count

61 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-07-15

Last modified at

2016-11-11

Status

Released

Obsoleted

Not Assigned